CID 66549416

C16H13O4 — CID 66549416

IUPAC—
SMILESCOc1cc(OC)c2c(c1)O/C(=C\[C]1[CH][CH][CH][CH]1)C2=O
InChIInChI=1S/C16H13O4/c1-18-11-8-12(19-2)15-13(9-11)20-14(16(15)17)7-10-5-3-4-6-10/h3-9H,1-2H3/b14-7-
InChIKeyZUCGMGAJCQJCGL-AUWJEWJLSA-N
MW269.28 g/mol
LogP2.57
Rot. Bonds3

About CID 66549416

CID 66549416 (PubChem CID 66549416) has the molecular formula C16H13O4 and a molecular weight of 269.28 g/mol.

Molecular Properties

Compound NameCID 66549416
PubChem CID66549416
Molecular FormulaC16H13O4
Molecular Weight269.28 g/mol
Exact Mass269.08
IUPAC Name—
SMILESCOc1cc(OC)c2c(c1)O/C(=C\[C]1[CH][CH][CH][CH]1)C2=O
InChIInChI=1S/C16H13O4/c1-18-11-8-12(19-2)15-13(9-11)20-14(16(15)17)7-10-5-3-4-6-10/h3-9H,1-2H3/b14-7-
InChIKeyZUCGMGAJCQJCGL-AUWJEWJLSA-N
XLogP2.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 66549416?
The IUPAC name of CID 66549416 (CID 66549416) is not available.
What is the SMILES notation for CID 66549416?
The canonical SMILES for CID 66549416 is COc1cc(OC)c2c(c1)O/C(=C\[C]1[CH][CH][CH][CH]1)C2=O.
What is the InChIKey of CID 66549416?
The InChIKey is ZUCGMGAJCQJCGL-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H13O4/c1-18-11-8-12(19-2)15-13(9-11)20-14(16(15)17)7-10-5-3-4-6-10/h3-9H,1-2H3/b14-7-.
What are the key properties of CID 66549416?
CID 66549416 has a molecular weight of 269.28 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66549416 is sourced from PubChem (CID 66549416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).